[3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone

C15H10N4O3 — CID 2517571

IUPAC[3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-n2cnnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O3/c20-15(11-4-2-1-3-5-11)12-6-7-13(14(8-12)19(21)22)18-9-16-17-10-18/h1-10H
InChIKeyPSGRGLZTAXLTFR-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.41
Rot. Bonds4

About [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone

[3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone (PubChem CID 2517571) has the molecular formula C15H10N4O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone
PubChem CID2517571
Molecular FormulaC15H10N4O3
Molecular Weight294.27 g/mol
Exact Mass294.08
IUPAC Name[3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-n2cnnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N4O3/c20-15(11-4-2-1-3-5-11)12-6-7-13(14(8-12)19(21)22)18-9-16-17-10-18/h1-10H
InChIKeyPSGRGLZTAXLTFR-UHFFFAOYSA-N
XLogP2.41
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Imidazol-1-yl-3-nitrophenyl)-phenylmethanone
CID 4884020
1,4-Bis-[2-(4-nitro-phenyl)-2-oxo-ethyl]-1H-[1,2,4]triazol-4-ium
CID 16187200
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687403
N-(2,5-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687410
N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818094
N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979122
N'-(4-methylbenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979161
3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 24979920
N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981900
N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 24982270
N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24983025
N-(3,4-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25162576

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone (CID 2517571) is [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(-n2cnnc2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone?
The InChIKey is PSGRGLZTAXLTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3/c20-15(11-4-2-1-3-5-11)12-6-7-13(14(8-12)19(21)22)18-9-16-17-10-18/h1-10H.
What are the key properties of [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone?
[3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone has a molecular weight of 294.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 2517571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).